GENERAL INFO

Title: 000297380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -539.184354780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4602 -63.6517 -75.0583 -10.6104 1.2189 -1.1567

JOB |

Energies

Energy Value Units
SCF Done: -539.184396326 Eh
Zero-point correction 0.215992 Eh
Thermal correction to Energy 0.229226 Eh
Thermal correction to Enthalpy 0.230170 Eh
Thermal correction to Gibbs Free Energy 0.176904 Eh
Sum of electronic and zero-point Energies -538.968405 Eh
Sum of electronic and thermal Energies -538.955170 Eh
Sum of electronic and thermal Enthalpies -538.954226 Eh
Sum of electronic and thermal Free Energies -539.007493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8250 -65.1598 -75.1846 -10.5433 0.0654 0.0011

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